CID 89365660

C23H21BClFN6O2S — CID 89365660

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cc(F)ccc4Cl)CC3)nc12
InChIInChI=1S/C23H21BClFN6O2S/c24-18-14-29-32-22(28-13-15-2-1-7-27-12-15)11-20(30-23(18)32)16-5-8-31(9-6-16)35(33,34)21-10-17(26)3-4-19(21)25/h1-4,7,10-12,14,16,28H,5-6,8-9,13H2
InChIKeyBEDQMKCIICKVPW-UHFFFAOYSA-N
MW510.79 g/mol
LogP2.89
Rot. Bonds6

About CID 89365660

CID 89365660 (PubChem CID 89365660) has the molecular formula C23H21BClFN6O2S and a molecular weight of 510.79 g/mol.

Molecular Properties

Compound NameCID 89365660
PubChem CID89365660
Molecular FormulaC23H21BClFN6O2S
Molecular Weight510.79 g/mol
Exact Mass510.12
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cc(F)ccc4Cl)CC3)nc12
InChIInChI=1S/C23H21BClFN6O2S/c24-18-14-29-32-22(28-13-15-2-1-7-27-12-15)11-20(30-23(18)32)16-5-8-31(9-6-16)35(33,34)21-10-17(26)3-4-19(21)25/h1-4,7,10-12,14,16,28H,5-6,8-9,13H2
InChIKeyBEDQMKCIICKVPW-UHFFFAOYSA-N
XLogP2.89
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 89055425
CID 89055611
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CID 89333667
CID 89333667
CID 89298098
CID 89298098
CID 89230995
CID 89230995
CID 89298101
CID 89298101
CID 89300686
CID 89300686
3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;propane
CID 142870934
CID 89056123
CID 89056123
CID 89373674
CID 89373674
CID 89023533
CID 89023533
CID 88986711
CID 88986711

Frequently Asked Questions

What is the IUPAC name of CID 89365660?
The IUPAC name of CID 89365660 (CID 89365660) is not available.
What is the SMILES notation for CID 89365660?
The canonical SMILES for CID 89365660 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cc(F)ccc4Cl)CC3)nc12.
What is the InChIKey of CID 89365660?
The InChIKey is BEDQMKCIICKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BClFN6O2S/c24-18-14-29-32-22(28-13-15-2-1-7-27-12-15)11-20(30-23(18)32)16-5-8-31(9-6-16)35(33,34)21-10-17(26)3-4-19(21)25/h1-4,7,10-12,14,16,28H,5-6,8-9,13H2.
What are the key properties of CID 89365660?
CID 89365660 has a molecular weight of 510.79 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89365660 is sourced from PubChem (CID 89365660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).